Receptor
PDB id Resolution Class Description Source Keywords
4MR7 2.15 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN GABA( RECEPTOR BOUND TO THE ANTAGONIST CGP54626 HOMO SAPIENS HETERODIMERIC PROTEIN COMPLEX VENUS FLYTRAP MODULE NEUROTRRECEPTOR SIGNALING PROTEIN-ANTAGONIST COMPLEX
Ref.: STRUCTURAL MECHANISM OF LIGAND ACTIVATION IN HUMAN RECEPTOR. NATURE V. 504 254 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG FUC MAN MAN MAN C:1;
 Invalid;
 none;
 submit data
n/a n/a
NAG NAG FUC MAN D:1;
 Invalid;
 none;
 submit data
n/a n/a
2BV A:501;
 Valid;
 none;
 submit data
408.3 C18 H28 Cl2 N O3 P C[C@@...
NAG A:502;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MS4 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN GABA( RECEPTOR BOUND TO THE AGONIST BACLOFEN HOMO SAPIENS HETERODIMERIC PROTEIN COMPLEX VENUS FLYTRAP MODULE NEUROTRRECEPTOR SIGNALING PROTEIN-AGONIST COMPLEX
Ref.: STRUCTURAL MECHANISM OF LIGAND ACTIVATION IN HUMAN RECEPTOR. NATURE V. 504 254 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4MR7 - 2BV C18 H28 Cl2 N O3 P C[C@@H](c1....
2 4MQF - 2BQ C9 H12 Cl N O4 S c1cc(ccc1[....
3 4MS1 - 381 C10 H22 N O2 P C1CCC(CC1)....
4 4MS4 - 2C0 C10 H12 Cl N O2 c1cc(ccc1[....
5 4MR8 - 2BW C8 H20 N O4 P CCOC(OCC)P....
6 4MS3 - ABU C4 H9 N O2 C(CC(=O)O)....
7 4MR9 - 2BX C8 H15 N O3 CC1(CO[C@H....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4MR7 - 2BV C18 H28 Cl2 N O3 P C[C@@H](c1....
2 4MQF - 2BQ C9 H12 Cl N O4 S c1cc(ccc1[....
3 4MS1 - 381 C10 H22 N O2 P C1CCC(CC1)....
4 4MS4 - 2C0 C10 H12 Cl N O2 c1cc(ccc1[....
5 4MR8 - 2BW C8 H20 N O4 P CCOC(OCC)P....
6 4MS3 - ABU C4 H9 N O2 C(CC(=O)O)....
7 4MR9 - 2BX C8 H15 N O3 CC1(CO[C@H....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4MR7 - 2BV C18 H28 Cl2 N O3 P C[C@@H](c1....
2 4MQF - 2BQ C9 H12 Cl N O4 S c1cc(ccc1[....
3 4MS1 - 381 C10 H22 N O2 P C1CCC(CC1)....
4 4MS4 - 2C0 C10 H12 Cl N O2 c1cc(ccc1[....
5 4MR8 - 2BW C8 H20 N O4 P CCOC(OCC)P....
6 4MS3 - ABU C4 H9 N O2 C(CC(=O)O)....
7 4MR9 - 2BX C8 H15 N O3 CC1(CO[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2BV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2BV 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2BV; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MS4; Ligand: 2C0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4ms4.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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